{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(quinolin-8-yloxy)ethyl]amine

• ChemBase编号: 825976
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(nc(on1)CNCCOc1c2ncccc2ccc1)c1occc1
• Canonical SMILES: C(COc1cccc2c1nccc2)NCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H16N4O3/c1-4-13-5-2-8-20-17(13)14(6-1)24-11-9-19-12-16-21-18(22-25-16)15-7-3-10-23-15/h1-8,10,19H,9,11-12H2
• InChIKey: UISATZJAZYWIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(quinolin-8-yloxy)ethyl]amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(quinolin-8-yloxy)ethyl]amine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(quinolin-8-yloxy)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1619848
• LogD (pH = 7.4): 2.508982
• Log P: 2.6478424
• 摩尔折射率: 101.5246 cm^3
• 极化性: 36.534885 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.84
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 7